tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C22H42IN7O2 — CID 109412116

IUPACtert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C22H41N7O2.HI/c1-16(2)17(25-21(30)31-22(3,4)5)12-14-28(7)20(23-6)24-15-19-27-26-18-11-9-8-10-13-29(18)19;/h16-17H,8-15H2,1-7H3,(H,23,24)(H,25,30);1H
InChIKeyRUNDYNGDBQBRKF-UHFFFAOYSA-N
MW563.53 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412116) has the molecular formula C22H42IN7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
PubChem CID109412116
Molecular FormulaC22H42IN7O2
Molecular Weight563.53 g/mol
Exact Mass563.24
IUPAC Nametert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C22H41N7O2.HI/c1-16(2)17(25-21(30)31-22(3,4)5)12-14-28(7)20(23-6)24-15-19-27-26-18-11-9-8-10-13-29(18)19;/h16-17H,8-15H2,1-7H3,(H,23,24)(H,25,30);1H
InChIKeyRUNDYNGDBQBRKF-UHFFFAOYSA-N
XLogP3.57
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413102
tert-butyl N-[1-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729157
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412774
1-butyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111158839
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412261
tert-butyl N-[1-[[N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412520
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413135
tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413132
tert-butyl N-[1-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412090
tert-butyl N-[1-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413244
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412964
tert-butyl N-[1-[[N-[(2-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412116) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is RUNDYNGDBQBRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O2.HI/c1-16(2)17(25-21(30)31-22(3,4)5)12-14-28(7)20(23-6)24-15-19-27-26-18-11-9-8-10-13-29(18)19;/h16-17H,8-15H2,1-7H3,(H,23,24)(H,25,30);1H.
What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).